1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea

C19H27N3O2S — CID 11946423

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H27N3O2S/c1-13-7-6-10-16(14(13)2)20-19(25)22-21-18(24)12-11-17(23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,21,24)(H2,20,22,25)/t13-,14+,16+/m0/s1
InChIKeyLGBPLNCOFSWPAZ-SQWLQELKSA-N
MW361.51 g/mol
LogP2.97
Rot. Bonds5

About 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea (PubChem CID 11946423) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
PubChem CID11946423
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H27N3O2S/c1-13-7-6-10-16(14(13)2)20-19(25)22-21-18(24)12-11-17(23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,21,24)(H2,20,22,25)/t13-,14+,16+/m0/s1
InChIKeyLGBPLNCOFSWPAZ-SQWLQELKSA-N
XLogP2.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 11946157
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea (CID 11946423) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The InChIKey is LGBPLNCOFSWPAZ-SQWLQELKSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13-7-6-10-16(14(13)2)20-19(25)22-21-18(24)12-11-17(23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,21,24)(H2,20,22,25)/t13-,14+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea has a molecular weight of 361.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea is sourced from PubChem (CID 11946423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).